5-chloro-2-fluoro-4-[(1S,2S,4S)-2-(3-hydroxypyrrolidin-1-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide

C27H27ClF4N4O4S — CID 139444010

IUPAC5-chloro-2-fluoro-4-[(1S,2S,4S)-2-(3-hydroxypyrrolidin-1-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1cc(Cl)c(O[C@H]2CC[C@H](c3cccc(C(F)(F)F)c3)C[C@@H]2N2CCC(O)C2)cc1F
InChIInChI=1S/C27H27ClF4N4O4S/c28-20-12-25(41(38,39)35-26-6-8-33-15-34-26)21(29)13-24(20)40-23-5-4-17(11-22(23)36-9-7-19(37)14-36)16-2-1-3-18(10-16)27(30,31)32/h1-3,6,8,10,12-13,15,17,19,22-23,37H,4-5,7,9,11,14H2,(H,33,34,35)/t17-,19?,22-,23-/m0/s1
InChIKeyNVUNPSBBEABLIK-OAHSLHIMSA-N
MW615.05 g/mol
LogP5.24
Rot. Bonds7

About 5-chloro-2-fluoro-4-[(1S,2S,4S)-2-(3-hydroxypyrrolidin-1-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide

5-chloro-2-fluoro-4-[(1S,2S,4S)-2-(3-hydroxypyrrolidin-1-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 139444010) has the molecular formula C27H27ClF4N4O4S and a molecular weight of 615.05 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[(1S,2S,4S)-2-(3-hydroxypyrrolidin-1-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[(1S,2S,4S)-2-(3-hydroxypyrrolidin-1-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID139444010
Molecular FormulaC27H27ClF4N4O4S
Molecular Weight615.05 g/mol
Exact Mass614.14
IUPAC Name5-chloro-2-fluoro-4-[(1S,2S,4S)-2-(3-hydroxypyrrolidin-1-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1cc(Cl)c(O[C@H]2CC[C@H](c3cccc(C(F)(F)F)c3)C[C@@H]2N2CCC(O)C2)cc1F
InChIInChI=1S/C27H27ClF4N4O4S/c28-20-12-25(41(38,39)35-26-6-8-33-15-34-26)21(29)13-24(20)40-23-5-4-17(11-22(23)36-9-7-19(37)14-36)16-2-1-3-18(10-16)27(30,31)32/h1-3,6,8,10,12-13,15,17,19,22-23,37H,4-5,7,9,11,14H2,(H,33,34,35)/t17-,19?,22-,23-/m0/s1
InChIKeyNVUNPSBBEABLIK-OAHSLHIMSA-N
XLogP5.24
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.05
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[(1S,2S,4S)-2-(3-hydroxypyrrolidin-1-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[(1S,2S,4S)-2-(3-hydroxypyrrolidin-1-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide (CID 139444010) is 5-chloro-2-fluoro-4-[(1S,2S,4S)-2-(3-hydroxypyrrolidin-1-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[(1S,2S,4S)-2-(3-hydroxypyrrolidin-1-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[(1S,2S,4S)-2-(3-hydroxypyrrolidin-1-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide is O=S(=O)(Nc1ccncn1)c1cc(Cl)c(O[C@H]2CC[C@H](c3cccc(C(F)(F)F)c3)C[C@@H]2N2CCC(O)C2)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-4-[(1S,2S,4S)-2-(3-hydroxypyrrolidin-1-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is NVUNPSBBEABLIK-OAHSLHIMSA-N. The full InChI is InChI=1S/C27H27ClF4N4O4S/c28-20-12-25(41(38,39)35-26-6-8-33-15-34-26)21(29)13-24(20)40-23-5-4-17(11-22(23)36-9-7-19(37)14-36)16-2-1-3-18(10-16)27(30,31)32/h1-3,6,8,10,12-13,15,17,19,22-23,37H,4-5,7,9,11,14H2,(H,33,34,35)/t17-,19?,22-,23-/m0/s1.
What are the key properties of 5-chloro-2-fluoro-4-[(1S,2S,4S)-2-(3-hydroxypyrrolidin-1-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-2-fluoro-4-[(1S,2S,4S)-2-(3-hydroxypyrrolidin-1-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 615.05 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[(1S,2S,4S)-2-(3-hydroxypyrrolidin-1-yl)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 139444010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).